[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate

C33H30N2O3 — CID 3728721

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C33H30N2O3/c1-20-6-15-30-28(16-20)29(33(37)38-19-32(36)26-10-7-21(2)22(3)17-26)18-31(34-30)25-11-13-27(14-12-25)35-23(4)8-9-24(35)5/h6-18H,19H2,1-5H3
InChIKeyGNNIDWSHJDMKST-UHFFFAOYSA-N
MW502.61 g/mol
LogP7.27
Rot. Bonds6

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 3728721) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
PubChem CID3728721
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C33H30N2O3/c1-20-6-15-30-28(16-20)29(33(37)38-19-32(36)26-10-7-21(2)22(3)17-26)18-31(34-30)25-11-13-27(14-12-25)35-23(4)8-9-24(35)5/h6-18H,19H2,1-5H3
InChIKeyGNNIDWSHJDMKST-UHFFFAOYSA-N
XLogP7.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3744344
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3728550
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1217063
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4549346
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 4229941
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 5244074
phenacyl 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3290944
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 19646750

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 3728721) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)c2c1.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
The InChIKey is GNNIDWSHJDMKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-20-6-15-30-28(16-20)29(33(37)38-19-32(36)26-10-7-21(2)22(3)17-26)18-31(34-30)25-11-13-27(14-12-25)35-23(4)8-9-24(35)5/h6-18H,19H2,1-5H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3728721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).